1-(2-methoxyphenyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 568965
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1(ncc(c1)C(=O)NCCc1cn(nc1)c1ccccc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c1-29-21-10-6-5-9-20(21)27-16-18(14-25-27)22(28)23-12-11-17-13-24-26(15-17)19-7-3-2-4-8-19/h2-10,13-16H,11-12H2,1H3,(H,23,28)
• InChIKey: FEPJIHAKFZGDOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[2-(1-phenylpyrazol-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.307064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0746174
• LogD (pH = 7.4): 3.0746613
• Log P: 3.0746622
• 摩尔折射率: 112.5873 cm^3
• 极化性: 43.120995 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.96
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 7